3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole

C16H13ClFN3S2 — CID 8878703

IUPAC3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
SMILESFc1cccc(Cl)c1CSc1nnc(-c2cccs2)n1C1CC1
InChIInChI=1S/C16H13ClFN3S2/c17-12-3-1-4-13(18)11(12)9-23-16-20-19-15(14-5-2-8-22-14)21(16)10-6-7-10/h1-5,8,10H,6-7,9H2
InChIKeySEDOCLKXNRZDAF-UHFFFAOYSA-N
MW365.89 g/mol
LogP5.43
Rot. Bonds5

About 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole (PubChem CID 8878703) has the molecular formula C16H13ClFN3S2 and a molecular weight of 365.89 g/mol. Its IUPAC name is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
PubChem CID8878703
Molecular FormulaC16H13ClFN3S2
Molecular Weight365.89 g/mol
Exact Mass365.02
IUPAC Name3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
SMILESFc1cccc(Cl)c1CSc1nnc(-c2cccs2)n1C1CC1
InChIInChI=1S/C16H13ClFN3S2/c17-12-3-1-4-13(18)11(12)9-23-16-20-19-15(14-5-2-8-22-14)21(16)10-6-7-10/h1-5,8,10H,6-7,9H2
InChIKeySEDOCLKXNRZDAF-UHFFFAOYSA-N
XLogP5.43
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.89
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole with MolForge

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Related Compounds

3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-methyl-5-thiophen-2-yl-1,2,4-triazole
CID 662645
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-phenyl-5-thiophen-2-yl-1,2,4-triazole
CID 3940582
4-cyclopropyl-3-[2-(2,6-dichlorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 7649259
3-[(4-tert-butyl-2,6-dimethylphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 7649343
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(3,4-dichlorophenyl)ethanone
CID 9380825
3-[(5-chloro-2-methoxyphenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole
CID 9204050
4-cyclopropyl-3-thiophen-2-yl-5-[[2-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 7649306
N-(4-chloro-2-fluorophenyl)-2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8878743
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 8644908
(2S)-3-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-2-methylpropanenitrile
CID 8878982
4-cyclopropyl-3-[2-(3-fluorophenoxy)ethylsulfanyl]-5-thiophen-2-yl-1,2,4-triazole
CID 55665056
[4-cyclopropyl-5-[(2,6-dichlorophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314327

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole?
The IUPAC name of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole (CID 8878703) is 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole?
The canonical SMILES for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole is Fc1cccc(Cl)c1CSc1nnc(-c2cccs2)n1C1CC1.
What is the InChIKey of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole?
The InChIKey is SEDOCLKXNRZDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3S2/c17-12-3-1-4-13(18)11(12)9-23-16-20-19-15(14-5-2-8-22-14)21(16)10-6-7-10/h1-5,8,10H,6-7,9H2.
What are the key properties of 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole?
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole has a molecular weight of 365.89 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazole is sourced from PubChem (CID 8878703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).